2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide

C21H22F4N2O — CID 118024479

IUPAC2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide
SMILESCC(C)N(C)C(=O)CC1CC=C2C(c3ccc(C(F)(F)F)cc3F)=CNC=C21
InChIInChI=1S/C21H22F4N2O/c1-12(2)27(3)20(28)8-13-4-6-15-17(13)10-26-11-18(15)16-7-5-14(9-19(16)22)21(23,24)25/h5-7,9-13,26H,4,8H2,1-3H3
InChIKeyPKZCXRQQOCXEFA-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.88
Rot. Bonds4

About 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide

2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide (PubChem CID 118024479) has the molecular formula C21H22F4N2O and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide
PubChem CID118024479
Molecular FormulaC21H22F4N2O
Molecular Weight394.41 g/mol
Exact Mass394.17
IUPAC Name2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide
SMILESCC(C)N(C)C(=O)CC1CC=C2C(c3ccc(C(F)(F)F)cc3F)=CNC=C21
InChIInChI=1S/C21H22F4N2O/c1-12(2)27(3)20(28)8-13-4-6-15-17(13)10-26-11-18(15)16-7-5-14(9-19(16)22)21(23,24)25/h5-7,9-13,26H,4,8H2,1-3H3
InChIKeyPKZCXRQQOCXEFA-UHFFFAOYSA-N
XLogP4.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide (CID 118024479) is 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide is CC(C)N(C)C(=O)CC1CC=C2C(c3ccc(C(F)(F)F)cc3F)=CNC=C21.
What is the InChIKey of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide?
The InChIKey is PKZCXRQQOCXEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O/c1-12(2)27(3)20(28)8-13-4-6-15-17(13)10-26-11-18(15)16-7-5-14(9-19(16)22)21(23,24)25/h5-7,9-13,26H,4,8H2,1-3H3.
What are the key properties of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide?
2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide has a molecular weight of 394.41 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide is sourced from PubChem (CID 118024479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).